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Description
Dear PySCF developers,
Describe the feature you'd like to see implemented
I wonder if someone plans (or is working) to extend the new multigrid algorithm to complex WFs. As far as I understand, the new multigrid supports only gamma point calculations. #2078
Is your feature request related to a scientific problem? Please describe.
I would like to do a medium-size DFT calculation with a GTO basis set (e.g., 2x2x2 conventional NaCl with the 2x2x2 Monkhorst-Pack grid).
Describe alternatives you've considered
Due to memory limitations, a DFT calculation with a 2×2×2 (or larger) supercell without the multigrid algorithm was infeasible for several compounds.
Additional context
In pyscf-forge, we have recently implemented a tool to dump a TREXIO wavefunction (WF) file [e.g., see this]. I plan to extend it to complex WFs (i.e., sampling the Brillouin zone with a k-point grid). So, it would be nice if the new multigrid algorithm supports complex WFs.